FRAnCIs calculation program with universal Raman calibration data for the determination of PVX properties of CO2–CH4–N2 and CH4–H2O–NaCl systems and their uncertainties
Many experimental calibration data linking the variation of Raman spectral parameters (i.e., peak position, peak area/intensity ratio …) with the PVX properties of pure gases or mixtures of CO2–CH4–N2 or CH4–H2O–NaCl systems have been published in literature by different laboratories. However, there...
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| Veröffentlicht in: | Computers & geosciences Jg. 156; S. 104896 |
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| Abstract | Many experimental calibration data linking the variation of Raman spectral parameters (i.e., peak position, peak area/intensity ratio …) with the PVX properties of pure gases or mixtures of CO2–CH4–N2 or CH4–H2O–NaCl systems have been published in literature by different laboratories. However, there is a significant discrepancy between these calibrations, leading possibly to inaccurate results when applied in another laboratory. In this paper, the inter-laboratory applicability of the existing calibration data is examined. Universal calibration data based on 78 regression equations and applicable for any Raman apparatus within any laboratory are provided in the form of a calculation program. The FRAnCIs (acronym for Fluids: Raman Analysis of the Composition of Inclusions) Python user-friendly interface facilitates the application of these calibrations as well as to estimate the uncertainty of the measurements.
•Examination of the inter-laboratory applicability of the published calibration data.•Providing universal calibration data applicable in other laboratories/instruments.•A calculation program for direct determination of PVX properties and uncertainty. |
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| AbstractList | Many experimental calibration data linking the variation of Raman spectral parameters (i.e., peak position, peak area/intensity ratio …) with the PVX properties of pure gases or mixtures of CO2–CH4–N2 or CH4–H2O–NaCl systems have been published in literature by different laboratories. However, there is a significant discrepancy between these calibrations, leading possibly to inaccurate results when applied in another laboratory. In this paper, the inter-laboratory applicability of the existing calibration data is examined. Universal calibration data based on 78 regression equations and applicable for any Raman apparatus within any laboratory are provided in the form of a calculation program. The FRAnCIs (acronym for Fluids: Raman Analysis of the Composition of Inclusions) Python user-friendly interface facilitates the application of these calibrations as well as to estimate the uncertainty of the measurements.
•Examination of the inter-laboratory applicability of the published calibration data.•Providing universal calibration data applicable in other laboratories/instruments.•A calculation program for direct determination of PVX properties and uncertainty. Many experimental calibration data linking the variation of Raman spectral parameters (i.e., peak position, peak area/intensity ratio …) with the PVX properties of pure gases or mixtures of CO₂–CH₄–N₂ or CH₄–H₂O–NaCl systems have been published in literature by different laboratories. However, there is a significant discrepancy between these calibrations, leading possibly to inaccurate results when applied in another laboratory. In this paper, the inter-laboratory applicability of the existing calibration data is examined. Universal calibration data based on 78 regression equations and applicable for any Raman apparatus within any laboratory are provided in the form of a calculation program. The FRAnCIs (acronym for Fluids: Raman Analysis of the Composition of Inclusions) Python user-friendly interface facilitates the application of these calibrations as well as to estimate the uncertainty of the measurements. Many experimental calibration data linking the variation of Raman spectral parameters (i.e., peak position, peak area/intensity ratio …) with the PVX properties of pure gases or mixtures of CO2–CH4–N2 or CH4–H2O–NaCl systems have been published in literature by different laboratories. However, there is a significant discrepancy between these calibrations, leading possibly to inaccurate results when applied in another laboratory. In this paper, the inter-laboratory applicability of the existing calibration data is examined. Universal calibration data based on 78 regression equations and applicable for any Raman apparatus within any laboratory are provided in the form of a calculation program. The FRAnCIs (acronym for Fluids: Raman Analysis of the Composition of Inclusions) Python user-friendly interface facilitates the application of these calibrations as well as to estimate the uncertainty of the measurements. |
| ArticleNumber | 104896 |
| Author | Caumon, Marie-Camille Tarantola, Alexandre Le, Van-Hoan |
| Author_xml | – sequence: 1 givenname: Van-Hoan orcidid: 0000-0002-2692-8718 surname: Le fullname: Le, Van-Hoan email: van-hoan.le@univ-lorraine.fr – sequence: 2 givenname: Marie-Camille orcidid: 0000-0003-0471-8928 surname: Caumon fullname: Caumon, Marie-Camille – sequence: 3 givenname: Alexandre orcidid: 0000-0002-5145-2344 surname: Tarantola fullname: Tarantola, Alexandre |
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| Cites_doi | 10.1016/S0016-7037(99)00334-8 10.1016/0009-2541(82)90065-1 10.1016/j.gca.2010.11.021 10.1016/0009-2614(89)87591-8 10.1111/j.1755-6724.2009.00090.x 10.1177/0003702820987601 10.1016/j.chemgeo.2014.03.016 10.1007/978-3-642-81279-8_4 10.1016/S0098-3004(96)00073-8 10.2475/ajs.296.6.577 10.1016/0098-3004(89)90053-8 10.1111/j.1749-6632.2000.tb06853.x 10.1063/1.1679594 10.2475/ajs.293.4.297 10.1366/0003702924125348 10.1002/jrs.5304 10.1016/j.gca.2007.05.016 10.1016/S0009-2541(00)00275-8 10.1016/j.gexplo.2015.12.003 10.1016/j.gca.2007.11.006 10.1002/jrs.6033 10.1063/1.555991 10.1016/S0009-2541(02)00270-X 10.1016/j.chemgeo.2016.12.034 10.1021/acs.analchem.9b02803 10.1016/0098-3004(85)90090-1 10.1002/jrs.5805 10.1016/j.gca.2011.04.028 10.1246/cl.2006.610 10.1016/j.chemgeo.2019.07.041 10.1016/j.cageo.2012.01.022 10.1002/jrs.5337 10.1016/0016-7037(95)94441-H 10.1016/0009-2541(82)90064-X 10.1146/annurev.ea.08.050180.001403 10.1127/ejm/6/6/0753 10.1016/j.chemgeo.2020.119783 10.1016/j.cageo.2018.03.003 10.1016/j.chemgeo.2019.119281 10.1366/000370210791666354 10.1016/j.gca.2007.06.004 |
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| Keywords | Densimeter Barometer Raman spectroscopy FRAnCIs PVX properties Fluid inclusions |
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| Title | FRAnCIs calculation program with universal Raman calibration data for the determination of PVX properties of CO2–CH4–N2 and CH4–H2O–NaCl systems and their uncertainties |
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